PubChemLite - Zelnecirnon (C27H34Cl3N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)N2CC(C2)[C@H]3CCCN(C3)C4CC(C4)(C)C(=O)O)N[C@H](C)C5=C(C=C(C=C5)Cl)Cl)Cl

InChI

InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15-,17+,20?,27?/m1/s1

InChIKey

ANPSFQZLPNWKHR-PRZTZBHNSA-N

Compound name

3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	566.18508	211.7
[M+Na]+	588.16702	215.0
[M-H]-	564.17052	215.2
[M+NH4]+	583.21162	202.4
[M+K]+	604.14096	213.7
[M+H-H2O]+	548.17506	190.9
[M+HCOO]-	610.17600	205.1
[M+CH3COO]-	624.19165	255.3
[M+Na-2H]-	586.15247	204.8
[M]+	565.17725	225.6
[M]-	565.17835	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18508

211.7

[M+Na]+

588.16702

215.0

[M-H]-

564.17052

215.2

[M+NH4]+

583.21162

202.4

[M+K]+

604.14096

213.7

[M+H-H2O]+

548.17506

190.9

[M+HCOO]-

610.17600

205.1

[M+CH3COO]-

624.19165

255.3

[M+Na-2H]-

586.15247

204.8

[M]+

565.17725

225.6

[M]-

565.17835

225.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zelnecirnon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe